heating
 &cntrl
   imin = 0, nstlim = 10000, irest = 0, ntx = 1, dt = 0.002,
   ntt = 1, temp0 = 300.0, tempi = 50.0, tautp = 1.0,
   ntc = 2, ntf = 1,
   ntb = 1,
   ioutfm = 1, iwrap = 1,
   ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000,

   nmropt = 1,
   ntr = 1, restraint_wt = 5.00,
   restraintmask='!:WAT & !@H=',

   icfe = 1, ifsc = 1, clambda = 0.0, scalpha = 0.5, scbeta = 12.0,
   logdvdl = 0,
   timask1 = ':2', timask2 = ':4',
   scmask1 = ':2', scmask2 = ':4',

 /

 &ewald
 / 

 &wt
   type='TEMP0',
   istep1 = 0, istep2 = 8000,                                      
   value1 = 50.0, value2 = 300.0
 /

 &wt type = 'END'
 /

